Theoretical molecular spectroscopy of actinide compounds: the ThO molecule
收藏Taylor & Francis Group2023-07-26 更新2026-04-16 收录
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https://tandf.figshare.com/articles/dataset/Theoretical_molecular_spectroscopy_of_actinide_compounds_the_ThO_molecule/23767962/1
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资源简介：
The tiny-core generalised (Gatchina) relativistic pseudopotential (GRPP) model provides an accurate approximation for many-electron Hamiltonians of molecules containing heavy atoms, ensuring a proper description of the effects of non-Coulombian electron-electron interactions, electronic self-energy and vacuum polarisation. Combining this model with electron correlation treatment in the frames of the intermediate Hamiltonian Fock space coupled cluster theory employing incomplete main model spaces, one obtains a reliable and economical tool for excited state modelling. The performance of this method is assessed in applications to <i>ab initio</i> modelling of excited electronic states of the thorium monoxide molecule with term energies below 20,000 cm−1. Radiative lifetimes of excited states are estimated using truncated expansions of effective and metric operators in powers of cluster amplitudes.
提供机构：
Eliav, E.; Oleynichenko, A. V.; Zaitsevskii, A.
创建时间：
2023-07-26
